About MolDescriptor

MolDescriptor is a simple, free webtool for anyone who wants to calculate molecular descriptors. Molecular structures are submitted in the SMILES notation, select descriptors from the RDKIT package and the website will calculate these for you. You can downlaod the results as a CSV-file, and it's also possible to calculate a batch set of descriptors for multiple structures by uploading a CSV-file, which in turn can also be downloaded as a CSV-file.

MolDescriptor is still in development, and we appreciate any feedback to improve our website. If you have any suggestions, you can use the form on the feedback page.

RDkit

We are using RDkit to calculate the molecular properties. RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

RDkit documentation

You can find the RDKit documentation here: https://rdkit.org/docs/index.html

We're Open Source

This means anyone can see how our website works and even make it better. If you know how to code and want to help, you can! Plus, using our website is completely free. Here is our GitHub repository

Credits & Acknowledgments

We're grateful to the following projects and contributors for their code and resources:

• JSME molecule editor by jsme-editor
  Used for drawing molecules.
• RDKit: Open-source cheminformatics. https://www.rdkit.org